[(2-cyclohexylpyrimidin-5-yl)methyl](methyl)[(3-phenyl-1,2-oxazol-5-yl)methyl]amine

• ChemBase编号: 825353
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1c(cc(o1)CN(Cc1cnc(nc1)C1CCCCC1)C)c1ccccc1
• Canonical SMILES: CN(Cc1onc(c1)c1ccccc1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C22H26N4O/c1-26(16-20-12-21(25-27-20)18-8-4-2-5-9-18)15-17-13-23-22(24-14-17)19-10-6-3-7-11-19/h2,4-5,8-9,12-14,19H,3,6-7,10-11,15-16H2,1H3
• InChIKey: IIOWKWXPCJVKIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-cyclohexylpyrimidin-5-yl)methyl](methyl)[(3-phenyl-1,2-oxazol-5-yl)methyl]amine
• IUPAC传统名: [(2-cyclohexylpyrimidin-5-yl)methyl](methyl)[(3-phenyl-1,2-oxazol-5-yl)methyl]amine
• 别名: 1-(2-cyclohexylpyrimidin-5-yl)-N-methyl-N-[(3-phenylisoxazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.085611
• LogD (pH = 7.4): 4.433005
• Log P: 4.5713615
• 摩尔折射率: 107.7879 cm^3
• 极化性: 42.385124 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.1
• LOG S: -3.48
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6